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SmMn2ReH8

Alexandria ALEX

Alex-ID: agm007233604 · Space group: P-3m1 (#164)

Basic Information

Formula
SmMn2ReH8
Alex-ID
agm007233604
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
102.84
ų
Cell a
4.2130
Å
Cell b
4.2130
Å
Cell c
6.6900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn2ReH8
Sm
1.00 · 8.3%
Mn
2.00 · 16.7%
Re
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
-0.1474
eV/atom
Corrected total energy
-63.1975
eV
Raw total energy
-63.1975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
4.4534
Total magnetisation
7.2007
μB

Additional Information

Prototype ID

ABC2D8_1142_spg2

Decomposition

SmMnH6 Mn4H3 SmReH8 Mn2Re

Computed at

2024-03-05 22:21:43.480077

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007233604).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007233604
data_agm007233604
_cell_length_a     4.21302
_cell_length_b     4.21302
_cell_length_c     6.69003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       102.83639
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.66385 1.00000
  Mn2 Mn 0.33333 0.66667 0.33615 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  H1 H 0.82733 0.65466 0.31287 1.00000
  H2 H 0.34534 0.17267 0.31287 1.00000
  H3 H 0.82733 0.17267 0.31287 1.00000
  H4 H 0.17267 0.34534 0.68713 1.00000
  H5 H 0.65466 0.82733 0.68713 1.00000
  H6 H 0.17267 0.82733 0.68713 1.00000
  H7 H 0.66667 0.33333 0.93828 1.00000
  H8 H 0.33333 0.66667 0.06172 1.00000
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